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Ab-initio phonon calculation for HfO2 / Pbca (61) / materials id 1858

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Ab-initio phonon calculation for HfO2 / Pbca (61)
Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project using
pymatgen MPRester. The phonon band structure paths are determined using SeeK-path.

Description

First published at
Creator
Contact agent
  • Name
    Atsushi Togo
    Organization
    NIMS
Keyword
Resource type
Data origin
Publisher
Rights statement
Related item
  • Title
     
    Relationship
    refers
Funding reference
  • Funder name
    MEXT
    Award title
    Supported by MEXT Japan through ESISM (Elements Strategy Initiative for Structural Materials) of Kyoto University

Method

Software
  • Name
    VASP
    Identifier
    https://www.vasp.at/
    Name
    spglib
    Identifier
    https://github.com/spglib/spglib
    Name
    phonopy
    Identifier
    https://github.com/phonopy/phonopy

Instruments

Specimen details

Specimen type
  • Title
    HfO2
    Description
    HfO2
Chemical composition
  • Description
    HfO2, Z=8
    Identifier - Local
    mp-1858

Items

Thumbnail Title Date Uploaded Size Visibility Actions
band_structure.png 112 KB MDR Open
phonopy_params.yaml.xz 19.4 KB MDR Open
projected_dos.png 36.1 KB MDR Open
thermal_properties.png 25.6 KB MDR Open
total_dos.png 24.6 KB MDR Open
vasp-settings.tar.lzma 932 Bytes MDR Open